4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H37ClFN3O4S — CID 133257162

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257162) has the molecular formula C31H37ClFN3O4S and a molecular weight of 602.17 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133257162
• Molecular Formula: C31H37ClFN3O4S
• Molecular Weight: 602.17 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C31H37ClFN3O4S/c1-22(2)34-31(38)29(19-24-9-6-5-7-10-24)35(21-25-13-16-27(33)17-14-25)30(37)11-8-18-36(41(4,39)40)28-20-26(32)15-12-23(28)3/h5-7,9-10,12-17,20,22,29H,8,11,18-19,21H2,1-4H3,(H,34,38)
• InChIKey: GZPBIICRUGWUDE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.17
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257162) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is GZPBIICRUGWUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O4S/c1-22(2)34-31(38)29(19-24-9-6-5-7-10-24)35(21-25-13-16-27(33)17-14-25)30(37)11-8-18-36(41(4,39)40)28-20-26(32)15-12-23(28)3/h5-7,9-10,12-17,20,22,29H,8,11,18-19,21H2,1-4H3,(H,34,38).

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 602.17 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).